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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:01:14 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033306

Secondary Accession Numbers

HMDB33306

Metabolite Identification

Common Name

Hymenoxin

Description

Hymenoxin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, hymenoxin is considered to be a flavonoid. Hymenoxin has been detected, but not quantified in, a few different foods, such as herbs and spices, peppermints (Mentha X piperita), and sunflowers (Helianthus annuus). This could make hymenoxin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hymenoxin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241216452D          

 27 29  0  0  0  0            999 V2000
    1.0309   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -3.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -2.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0033306
     RDKit          3D
Hymenoxin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.7873    1.7575    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.6078    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    0.7512    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    2.0111    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    2.1241    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.0242    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.0613    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.2612    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    2.3253    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    3.4241    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.1258    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.1002   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    2.3419   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.0844   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -0.0550   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -0.0323   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -1.2625   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -2.4987   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.2339    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -2.4356    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -3.1090   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.0478    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.0468    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.2239    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.3919    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.6501    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -2.8441    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    2.3688   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    2.3949    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    1.4785    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.8765    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    3.1015    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    3.1767    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    2.3821   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -1.0661   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.3737   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6579   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -3.3537   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -4.2127   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.9506   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -2.6942   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.0846    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -3.6898    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -2.8688   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -2.8900    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END


  Mrv0541 02241216452D          

 27 29  0  0  0  0            999 V2000
    1.0309   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -3.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -2.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033306

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)16(22)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3

> <INCHI_KEY>
QCOSAYZZNVASNN-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.714967093566294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3795693926666672

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.364121924630522

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.62905382525427

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240486039062486

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
96.7858

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hymenoxin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033306
     RDKit          3D
Hymenoxin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.7873    1.7575    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.6078    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    0.7512    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    2.0111    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    2.1241    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.0242    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.0613    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.2612    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    2.3253    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    3.4241    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.1258    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.1002   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    2.3419   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.0844   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -0.0550   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -0.0323   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -1.2625   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -2.4987   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.2339    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -2.4356    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -3.1090   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.0478    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.0468    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.2239    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.3919    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.6501    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -2.8441    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    2.3688   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    2.3949    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    1.4785    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.8765    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    3.1015    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    3.1767    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    2.3821   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -1.0661   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.3737   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6579   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -3.3537   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -4.2127   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.9506   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -2.6942   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.0846    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -3.6898    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -2.8688   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -2.8900    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.924  -0.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.692   0.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.692   1.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.924   2.617   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.924   4.157   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.310   4.927   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.696   4.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.692   2.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.692   4.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.692   4.927   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.692   6.468   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.924   7.392   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.310  -2.617   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.924  -2.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.692  -2.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.692  -4.311   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.924  -5.081   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.538  -7.392   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.692  -6.622   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.692  -5.081   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.078  -4.311   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.310  -5.081   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.692  -0.461   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.692  -2.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.078  -2.771   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.310  -2.001   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.696  -2.617   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    1   13   15                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   16   19   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21                                                            
CONECT   23    2   24                                                       
CONECT   24   15   23   25                                                  
CONECT   25   21   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0033306
HETATM    1  C1  UNL     1       6.787   1.757   0.495  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.945   0.608   0.449  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.572   0.751   0.384  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.015   2.011   0.364  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.626   2.124   0.298  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.809   1.024   0.254  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.353   1.061   0.184  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.310   2.261   0.159  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.710   2.325   0.092  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.288   3.424   0.070  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.376   1.126   0.054  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.770   1.100  -0.013  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.402   2.342  -0.037  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.472  -0.084  -0.053  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.854  -0.055  -0.120  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.587  -0.032  -1.319  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.762  -1.263  -0.026  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.428  -2.499  -0.064  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.386  -1.234   0.040  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.704  -2.436   0.067  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.262  -3.109  -1.093  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.657  -0.048   0.082  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.353  -0.047   0.144  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.441  -0.224   0.278  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.795  -0.392   0.341  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.376  -1.650   0.362  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.654  -2.844   0.322  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.515   2.369  -0.408  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.538   2.395   1.367  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.839   1.479   0.425  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.654   2.876   0.399  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.214   3.101   0.284  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.268   3.177   0.192  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.421   2.382  -0.086  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.701  -1.066  -1.674  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.600   0.374  -1.060  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.169   0.658  -2.077  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.888  -3.354  -0.043  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.213  -4.213  -0.935  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.970  -2.951  -1.936  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.281  -2.694  -1.400  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.784  -1.085   0.242  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.368  -3.690   0.344  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.101  -2.869  -0.657  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.912  -2.890   1.150  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8    8   23
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   35   36   37
CONECT   17   18   19
CONECT   18   38
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   39   40   41
CONECT   22   23
CONECT   24   25   25   42
CONECT   25   26
CONECT   26   27
CONECT   27   43   44   45
END

HMDB0033306
     RDKit          3D
Hymenoxin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.7873    1.7575    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.6078    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    0.7512    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    2.0111    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    2.1241    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.0242    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.0613    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.2612    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    2.3253    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    3.4241    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.1258    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.1002   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    2.3419   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.0844   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -0.0550   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -0.0323   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -1.2625   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -2.4987   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.2339    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -2.4356    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -3.1090   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.0478    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.0468    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.2239    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.3919    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.6501    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -2.8441    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    2.3688   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    2.3949    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    1.4785    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.8765    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    3.1015    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    3.1767    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    2.3821   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -1.0661   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.3737   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6579   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -3.3537   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -4.2127   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.9506   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -2.6942   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.0846    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -3.6898    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -2.8688   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -2.8900    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one	MeSH
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one	HMDB
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one, 9ci	HMDB
5,7-Dihydroxy-6,8,3',4'-tetramethoxyflavone	HMDB

Chemical Formula

C₁₉H₁₈O₈

Average Molecular Weight

374.3414

Monoisotopic Molecular Weight

374.100167552

IUPAC Name

2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one

Traditional Name

hymenoxin

CAS Registry Number

56003-01-1

SMILES

COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

InChI Identifier

InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)16(22)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3

InChI Key

QCOSAYZZNVASNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111477 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033306)

Cellular substructure

Membrane (HMDB: HMDB0033306)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033306)

Source

Exogenous

Food

Food (HMDB: HMDB0033306)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Herb

Peppermint (FooDB: FOOD00113)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033306)

Not Available

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0033306)

cancer preventive (HMDB: HMDB0033306)
mutagenic (HMDB: HMDB0033306)

Nutrient

Nutrient (HMDB: HMDB0033306)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 - 216 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.38	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.79 m³·mol⁻¹	ChemAxon
Polarizability	37.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.778	31661259
DarkChem	[M-H]-	190.997	31661259
DeepCCS	[M+H]+	182.06	30932474
DeepCCS	[M-H]-	179.702	30932474
DeepCCS	[M-2H]-	213.648	30932474
DeepCCS	[M+Na]+	188.877	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.9	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hymenoxin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	5297.2	Standard polar	33892256
Hymenoxin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	3424.9	Standard non polar	33892256
Hymenoxin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	3379.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hymenoxin,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1OC	3367.3	Semi standard non polar	33892256
Hymenoxin,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1OC	3374.2	Semi standard non polar	33892256
Hymenoxin,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1OC	3256.4	Semi standard non polar	33892256
Hymenoxin,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1OC	3581.5	Semi standard non polar	33892256
Hymenoxin,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1OC	3566.8	Semi standard non polar	33892256
Hymenoxin,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1OC	3692.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0309000000-96803ea8fab2a40cfd73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxin GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-1302960000-53ae9c78d15826446588	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 10V, Positive-QTOF	splash10-004i-0009000000-2fe7f25a66d95e17bff6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 20V, Positive-QTOF	splash10-004i-0009000000-4e3eac65acb784849e8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 40V, Positive-QTOF	splash10-01ta-0249000000-2cba7c00908453443715	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 10V, Negative-QTOF	splash10-00di-0009000000-acc70738885b350dd962	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 20V, Negative-QTOF	splash10-00di-0009000000-db2c4ca8a5537ca76e8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 40V, Negative-QTOF	splash10-0ufs-1179000000-f40d3a1601c4bd92fdcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 10V, Negative-QTOF	splash10-00di-0009000000-1f27f17f2934275a863d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 20V, Negative-QTOF	splash10-0a4i-0009000000-4f32596de87dafc8d490	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 40V, Negative-QTOF	splash10-05fu-0159000000-df13e37ed0c045740853	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 10V, Positive-QTOF	splash10-004i-0009000000-8592cbcce079c9a0dd64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 20V, Positive-QTOF	splash10-004i-0009000000-cc2705cd52375ce71521	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxin 40V, Positive-QTOF	splash10-01q9-0029000000-0dfe0f6387296aa867e0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011330

KNApSAcK ID

C00003934

Chemspider ID

149913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171488

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hymenoxin (HMDB0033306)

MOL for HMDB0033306 (Hymenoxin)

3D MOL for HMDB0033306 (Hymenoxin)

3D SDF for HMDB0033306 (Hymenoxin)

3D-SDF for HMDB0033306 (Hymenoxin)

PDB for HMDB0033306 (Hymenoxin)

3D PDB for HMDB0033306 (Hymenoxin)

SMILES for HMDB0033306 (Hymenoxin)

INCHI for HMDB0033306 (Hymenoxin)

Structure for HMDB0033306 (Hymenoxin)

3D Structure for HMDB0033306 (Hymenoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra